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Compound Detail

CHEMBL1234570

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O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1234570
Phase Preclinical
Structure Type MOL
InChI Key RGXYYAZGELLKDA-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
8
PK Parameters
16
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
2.78
ALogP
7
HBA
1
HBD
102.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O4S
MW 297.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.26

Activity Summary

IC50 13 meas. best 8.0
Ki 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase Mu 2
CHEMBL4589
 IC50 8.0 7.85 10.0 2
Giardia intestinalis
CHEMBL612652
 IC50 6.52 6.37 300.0 2
HUVEC
CHEMBL613979
 IC50 6.3 6.3 500.0 1
U2OS
CHEMBL615023
 IC50 6.22 6.22 600.0 1
Glutathione S-transferase P
CHEMBL3902
 IC50 6.1 5.97 800.0 2
HOS
CHEMBL614736
 IC50 5.91 5.91 1240.0 1
Unchecked
CHEMBL612545
 IC50 5.87 5.87 1350.0 1
L02
CHEMBL4296457
 IC50 5.81 5.81 1560.0 1
Glutathione S-transferase P
CHEMBL3902
 Ki 5.73 5.73 1850.0 1
A549
CHEMBL392
 IC50 5.54 5.54 2880.0 1
143B
CHEMBL614508
 IC50 5.39 5.39 4080.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6013.61 ng.hr.mL-1 Rattus norvegicus
AUC 6101.62 ng.hr.mL-1 Rattus norvegicus
CL 69.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 6235.29 nM Rattus norvegicus
MRT 7.12 hr Rattus norvegicus
T1/2 7.06 hr Rattus norvegicus
Tmax 2.33 hr Rattus norvegicus
Vd 9.54 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase Mu 2 IC50 = 10.0 nM 8.0 Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric... 25462236
Glutathione S-transferase Mu 2 IC50 = 20.0 nM 7.7 Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
Giardia intestinalis IC50 = 300.0 nM 6.52 Antigiardial activity against Giardia duodenalis WBC6 trophozoites incubated for... 32869995
HUVEC IC50 = 500.0 nM 6.3 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 33529017
U2OS IC50 = 600.0 nM 6.22 Cytotoxicity against human U2OS cells assessed as cell survival after 48 hrs SRB... 25462236
Giardia intestinalis IC50 = 600.0 nM 6.22 Antigiardial activity against Giardia duodenalis WBC6 trophozoites incubated for... 32869995
Glutathione S-transferase P IC50 = 800.0 nM 6.1 Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric... 25462236
HOS IC50 = 1240.0 nM 5.91 Antiproliferative activity against human HOS cells assessed as inhibition of cel... 33529017
Unchecked IC50 = 1350.0 nM 5.87 Antiproliferative activity against human B16 cells assessed as inhibition of cel... 33529017
Glutathione S-transferase P IC50 = 1460.0 nM 5.84 Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
L02 IC50 = 1560.0 nM 5.81 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 33529017
Glutathione S-transferase P Ki = 1850.0 nM 5.73 Time dependent inhibition of GSTP1-1 (unknown origin) assessed as inhibition con... 33529017
A549 IC50 = 2880.0 nM 5.54 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33529017
143B IC50 = 4080.0 nM 5.39 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 33529017

Literature References

PubMed DOI Target Context # Activities
33529017 10.1021/acs.jmedchem.0c02048 ADMET 9
33529017 10.1021/acs.jmedchem.0c02048 Glutathione S-transferase P 3
25462236 10.1016/j.ejmech.2014.10.033 No relevant target 2
33529017 10.1021/acs.jmedchem.0c02048 Unchecked 2
33529017 10.1021/acs.jmedchem.0c02048 143B 2
32869995 10.1021/acs.jmedchem.0c00910 Giardia intestinalis 2
25462236 10.1016/j.ejmech.2014.10.033 Glutathione S-transferase P 1
25462236 10.1016/j.ejmech.2014.10.033 Glutathione S-transferase Mu 2 1
25462236 10.1016/j.ejmech.2014.10.033 Unchecked 1
25462236 10.1016/j.ejmech.2014.10.033 U2OS 1
33529017 10.1021/acs.jmedchem.0c02048 Glutathione S-transferase Mu 2 1
33529017 10.1021/acs.jmedchem.0c02048 No relevant target 1
33529017 10.1021/acs.jmedchem.0c02048 HUVEC 1
33529017 10.1021/acs.jmedchem.0c02048 L02 1
33529017 10.1021/acs.jmedchem.0c02048 A549 1
33529017 10.1021/acs.jmedchem.0c02048 HOS 1

Data from ChEMBL 36 via Core Engine